Chlorine in PDB 7ndp: X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856.

The structure of X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856., PDB code: 7ndp was solved by D.Cederfelt, P.Boronat, D.Dobritzsch, S.Hennig, E.A.Fitzgerald, I.J.P.Deesch, U.H.Danielson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.53 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	76.7, 121.1, 241.3, 90, 90, 90
R / Rfree (%)	21.2 / 24.3

The structure of X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856. also contains other interesting chemical elements:

Bromine

(Br)

8 atoms

The binding sites of Chlorine atom in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856. (pdb code 7ndp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856., PDB code: 7ndp:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856. within 5.0Å range: probe atom residue distance (Å) B Occ I:Cl302 b:44.8 occ:1.00 NH1 I:ARG22 3.2 53.3 1.0 N I:SER94 3.2 37.8 1.0 CE1 H:HIS164 3.5 41.9 1.0 CA I:VAL93 3.6 39.1 1.0 CD I:ARG22 3.7 45.6 1.0 CB I:VAL93 3.8 38.7 1.0 C I:VAL93 3.9 40.1 1.0 CG2 H:ILE38 3.9 55.6 1.0 CG1 I:VAL93 4.1 41.7 1.0 O I:SER94 4.2 41.2 1.0 CZ I:ARG22 4.2 55.9 1.0 CB I:SER94 4.2 39.4 1.0 CA I:SER94 4.2 40.1 1.0 CG I:ARG22 4.3 52.5 1.0 ND1 H:HIS164 4.3 40.9 1.0 NE I:ARG22 4.4 51.0 1.0 CD1 I:LEU26 4.4 52.4 1.0 OG I:SER94 4.5 40.7 1.0 NH1 I:ARG123 4.5 43.7 1.0 NE2 H:HIS164 4.6 36.4 1.0 C I:SER94 4.7 35.6 1.0 OE1 H:GLU168 4.8 50.0 1.0 CB I:ARG22 4.8 49.1 1.0 CB H:ILE38 4.9 46.7 1.0 O I:GLN92 4.9 44.6 1.0 N I:VAL93 4.9 42.5 1.0

Chlorine binding site 2 out of 2 in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856. within 5.0Å range: probe atom residue distance (Å) B Occ J:Cl303 b:44.3 occ:1.00 N J:SER94 3.1 34.0 1.0 O I:HOH410 3.1 43.5 1.0 NH1 J:ARG22 3.3 59.3 1.0 CA J:VAL93 3.5 41.3 1.0 CE1 I:HIS164 3.6 39.2 1.0 CB J:VAL93 3.7 41.9 1.0 C J:VAL93 3.8 41.0 1.0 CD J:ARG22 3.9 45.4 1.0 CG2 I:ILE38 4.0 45.9 1.0 O J:SER94 4.1 39.6 1.0 CA J:SER94 4.1 36.5 1.0 CG1 J:VAL93 4.1 47.1 1.0 CB J:SER94 4.1 37.4 1.0 CZ J:ARG22 4.3 56.5 1.0 CD1 J:LEU26 4.4 48.7 1.0 OG J:SER94 4.4 40.3 1.0 ND1 I:HIS164 4.4 38.0 1.0 CG J:ARG22 4.4 51.2 1.0 NH1 J:ARG123 4.4 43.2 1.0 NE J:ARG22 4.5 45.0 1.0 C J:SER94 4.6 36.4 1.0 NE2 I:HIS164 4.6 36.3 1.0 O J:GLN92 4.8 41.0 1.0 N J:VAL93 4.9 41.2 1.0 CB I:ILE38 4.9 42.4 1.0 OE1 I:GLU168 4.9 45.8 1.0 CB J:ARG22 4.9 46.1 1.0 O I:HOH425 5.0 40.4 1.0

E.A.Fitzgerald, M.T.Butko, P.Boronat, D.Cederfelt, M.Abramsson, H.Ludviksdottir, J.E.Van Muijlwijk-Koezen, I.J.P.De Esch, D.Dobritzsch, T.Young, U.H.Danielson. Discovery of Fragments Inducing Conformational Effects in Dynamic Proteins Using A Second-Harmonic Generation Biosensor Rsc Adv 2021.
ISSN: ESSN 2046-2069